1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol

C13H14F3NOS — CID 143128648

IUPAC1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol
SMILESC/C=C\c1nc(C=C(O)C(F)(F)F)sc1/C=C/CC
InChIInChI=1S/C13H14F3NOS/c1-3-5-7-10-9(6-4-2)17-12(19-10)8-11(18)13(14,15)16/h4-8,18H,3H2,1-2H3/b6-4-,7-5+,11-8?
InChIKeyCQSPLXUVWTZBOA-JWVXNBDDSA-N
MW289.32 g/mol
LogP5.06
Rot. Bonds4

About 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol

1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 143128648) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol
PubChem CID143128648
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol
SMILESC/C=C\c1nc(C=C(O)C(F)(F)F)sc1/C=C/CC
InChIInChI=1S/C13H14F3NOS/c1-3-5-7-10-9(6-4-2)17-12(19-10)8-11(18)13(14,15)16/h4-8,18H,3H2,1-2H3/b6-4-,7-5+,11-8?
InChIKeyCQSPLXUVWTZBOA-JWVXNBDDSA-N
XLogP5.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol (CID 143128648) is 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol is C/C=C\c1nc(C=C(O)C(F)(F)F)sc1/C=C/CC.
What is the InChIKey of 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is CQSPLXUVWTZBOA-JWVXNBDDSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-3-5-7-10-9(6-4-2)17-12(19-10)8-11(18)13(14,15)16/h4-8,18H,3H2,1-2H3/b6-4-,7-5+,11-8?.
What are the key properties of 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol?
1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 289.32 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 143128648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).